diethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate

C16H16F3N3O5S — CID 19508113

IUPACdiethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)[nH]n2)c(C(=O)OCC)c1C
InChIInChI=1S/C16H16F3N3O5S/c1-4-26-14(24)10-7(3)11(15(25)27-5-2)28-13(10)20-12(23)8-6-9(22-21-8)16(17,18)19/h6H,4-5H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyPNUHOGWHPYGXAO-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.40
Rot. Bonds6

About diethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19508113) has the molecular formula C16H16F3N3O5S and a molecular weight of 419.38 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID19508113
Molecular FormulaC16H16F3N3O5S
Molecular Weight419.38 g/mol
Exact Mass419.08
IUPAC Namediethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)[nH]n2)c(C(=O)OCC)c1C
InChIInChI=1S/C16H16F3N3O5S/c1-4-26-14(24)10-7(3)11(15(25)27-5-2)28-13(10)20-12(23)8-6-9(22-21-8)16(17,18)19/h6H,4-5H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyPNUHOGWHPYGXAO-UHFFFAOYSA-N
XLogP3.40
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 1111137
N-(3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl)-5-methyl-1H-pyrazole-3-carboxamide
CID 117857707
N-(3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 117857867
ethyl 2-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate
CID 996760
isopropyl 4,5-dimethyl-2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-thiophenecarboxylate
CID 1022829
diethyl 3-methyl-5-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-2,4-thiophenedicarboxylate
CID 1100790
diethyl 5-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-methyl-2,4-thiophenedicarboxylate
CID 1100797
diethyl 3-methyl-5-(1-methyl-1H-pyrazole-5-carboxamido)thiophene-2,4-dicarboxylate
CID 995667
Dimethyl 5-[(1-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1084321
2-ethyl 4-methyl 5-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-methyl-2,4-thiophenedicarboxylate
CID 996722
dimethyl 5-({[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-methylthiophene-2,4-dicarboxylate
CID 4765920
Methyl 4-(aminocarbonyl)-3-methyl-5-({[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-YL]carbonyl}amino)-2-thiophenecarboxylate
CID 4766424

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 19508113) is diethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)[nH]n2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is PNUHOGWHPYGXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5S/c1-4-26-14(24)10-7(3)11(15(25)27-5-2)28-13(10)20-12(23)8-6-9(22-21-8)16(17,18)19/h6H,4-5H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of diethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 419.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19508113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).